GENERAL INFO

Title: H2O_VASP
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/581
Program: vasp 5.3.3
Author: Jover Modrego, Jesús
Formula: H2O
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 8.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-02
POTIM: 0.1000
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
H 0.140 1.001
O 0.700 1.342

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.0
b = 10.0
c = 10.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
H 1.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.0
b = 10.0
c = 10.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
H 1.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -14.22042825 eV
E0: -14.22139457 eV
E-fermi: -7.067 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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